
 CHEMBL319646

 63 67  0  0  0  0  0  0  0  0999 V2000
    2.9953   -0.5573    1.6077 C   0  0  0  0  0
    2.4351    0.5714    0.9480 O   0  0  0  0  0
    3.2118    1.6925    0.8257 C   0  0  0  0  0
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    4.5526    1.7636    1.2276 C   0  0  0  0  0
    6.5622    2.9025    1.5889 O   0  0  0  0  0
    7.1128    4.1524    2.0136 C   0  0  0  0  0
    8.2919    3.9460    2.9380 C   0  0  0  0  0
    9.2221    4.9840    3.1048 C   0  0  0  0  0
   10.2834    4.8514    4.0016 C   0  0  0  0  0
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    9.5038    2.6478    4.5975 C   0  0  0  0  0
    8.4403    2.7803    3.7029 C   0  0  0  0  0
    1.2213    2.8369   -0.2432 C   0  0  0  0  0
    0.9139    1.9727   -1.0644 O   0  0  0  0  0
    0.3524    3.8893    0.1240 N   0  0  0  0  0
    0.4328    4.5108    1.4465 C   0  0  0  0  0
   -0.2298    5.8824    1.4913 C   0  0  0  0  0
   -1.6144    5.9820    0.8280 C   0  0  0  0  0
   -1.7164    5.1552   -0.4631 C   0  0  0  0  0
   -0.9870    3.8161   -0.4521 C   0  0  0  0  0
   -2.7663    5.8281    1.7606 N   0  0  0  0  0
   -3.6848    6.9120    1.9817 C   0  0  0  0  0
   -3.7250    8.0950    1.2287 C   0  0  0  0  0
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   -5.5408    8.9698    2.5737 C   0  0  0  0  0
   -5.5213    7.8046    3.3276 C   0  0  0  0  0
   -4.6048    6.7833    3.0272 C   0  0  0  0  0
   -4.5361    5.5736    3.8889 C   0  0  0  0  0
   -4.0890    4.4444    3.1562 O   0  0  0  0  0
   -2.9863    4.5861    2.3737 C   0  0  0  0  0
   -2.2783    3.6014    2.2042 O   0  0  0  0  0
    2.2409   -1.3501    1.6197 H   0  0  0  0  0
    3.2431   -0.3183    2.6476 H   0  0  0  0  0
    3.8695   -0.9437    1.0728 H   0  0  0  0  0
    2.9102    4.8876   -0.3575 H   0  0  0  0  0
    5.2341    5.0049    0.3997 H   0  0  0  0  0
    5.0672    0.9031    1.6431 H   0  0  0  0  0
    6.3682    4.7391    2.5674 H   0  0  0  0  0
    7.4443    4.7056    1.1266 H   0  0  0  0  0
    9.1214    5.9080    2.5394 H   0  0  0  0  0
   10.9967    5.6623    4.1227 H   0  0  0  0  0
   11.2482    3.5808    5.4479 H   0  0  0  0  0
    9.6096    1.7375    5.1817 H   0  0  0  0  0
    7.7251    1.9657    3.6097 H   0  0  0  0  0
    1.4730    4.6315    1.7576 H   0  0  0  0  0
    0.0021    3.8207    2.1750 H   0  0  0  0  0
   -0.2625    6.2575    2.5205 H   0  0  0  0  0
    0.4358    6.5659    0.9423 H   0  0  0  0  0
   -1.6326    7.0180    0.4865 H   0  0  0  0  0
   -2.7628    5.0114   -0.7570 H   0  0  0  0  0
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   -6.2509    9.7595    2.8026 H   0  0  0  0  0
   -6.2191    7.6934    4.1553 H   0  0  0  0  0
   -3.8675    5.7390    4.7415 H   0  0  0  0  0
   -5.5290    5.3252    4.2790 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 17  1  0  0  0
  5  6  2  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 42  1  0  0  0
 10 43  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
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 25 26  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 58  1  0  0  0
 28 29  2  0  0  0
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 29 30  1  0  0  0
 29 60  1  0  0  0
 30 31  2  0  0  0
 30 61  1  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 32 62  1  0  0  0
 32 63  1  0  0  0
 33 34  1  0  0  0
 34 35  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL319646

>  <PubChem CID>
44334990

>  <Formula>
C28H28N2O5

>  <Molecular Weight>
472.541000

>  <IUPAC Name>
1-[1-(2-methoxy-4-phenylmethoxybenzoyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=C(C=CC(=C1)OCC2=CC=CC=C2)C(=O)N3CCC(CC3)N4C5=CC=CC=C5COC4=O

>  <Isomeric SMILES>
COC1=C(C=CC(=C1)OCC2=CC=CC=C2)C(=O)N3CCC(CC3)N4C5=CC=CC=C5COC4=O

>  <InChI Std. ID>
InChI=1S/C28H28N2O5/c1-33-26-17-23(34-18-20-7-3-2-4-8-20)11-12-24(26)27(31)29-15-13-22(14-16-29)30-25-10-6-5-9-21(25)19-35-28(30)32/h2-12,17,22H,13-16,18-19H2,1H3

>  <InChI Key>
BOJYCDRNXGUATP-UHFFFAOYSA-N

